Crystallography Open Database

Information card for entry 4084723

Preview

Coordinates	4084723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 Cl2 N2 Ru
Calculated formula	C29 H32 Cl2 N2 Ru
SMILES	[Ru]123456(Cl)([c]7([cH]1[cH]2[c]3([cH]4[cH]57)C)C(C)C)=C1N(C=CN1Cc1c(cc(cc1C)C)C)c1c6cc(Cl)cc1
Title of publication	Synthesis and Alkyne Insertion Reactions of NHC-Based Cyclometalated Ruthenium(II) Complexes
Authors of publication	Ma, Chong; Ai, Chunjin; Li, Zhefu; Li, Bin; Song, Haibin; Xu, Shansheng; Wang, Baiquan
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5164
a	13.574 ± 0.0012 Å
b	14.627 ± 0.0014 Å
c	26.222 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5206.3 ± 0.9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178736 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/47.	4084723.cif
126803	2014-11-11	cif/ Adding structures of 4084721, 4084722, 4084723, 4084724, 4084725, 4084726, 4084727, 4084728, 4084729 via cif-deposit CGI script.	4084723.cif